CID 140520822

H2S139 — CID 140520822

IUPAC—
SMILESSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/H2S139/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2H
InChIKeySNIILZSGACRMFR-UHFFFAOYSA-N
MW4459.33 g/mol
LogP89.56
Rot. Bonds136

About CID 140520822

CID 140520822 (PubChem CID 140520822) has the molecular formula H2S139 and a molecular weight of 4459.33 g/mol.

Molecular Properties

Compound NameCID 140520822
PubChem CID140520822
Molecular FormulaH2S139
Molecular Weight4459.33 g/mol
Exact Mass4446.13
IUPAC Name—
SMILESSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/H2S139/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2H
InChIKeySNIILZSGACRMFR-UHFFFAOYSA-N
XLogP89.56
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors139
Rotatable Bonds136
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004459.33
LogP ≤ 589.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 10139

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140520822?
The IUPAC name of CID 140520822 (CID 140520822) is not available.
What is the SMILES notation for CID 140520822?
The canonical SMILES for CID 140520822 is SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS.
What is the InChIKey of CID 140520822?
The InChIKey is SNIILZSGACRMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/H2S139/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2H.
What are the key properties of CID 140520822?
CID 140520822 has a molecular weight of 4459.33 g/mol, XLogP of 89.56, 136 rotatable bonds, 2 hydrogen bond donors, and 139 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140520822 is sourced from PubChem (CID 140520822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).