CID 140828538

C108H180S6 — CID 140828538

IUPAC—
SMILESC1CC2CCC1CSCC1CCC(CC1)C1CC3CC(C1)C1CCC(CC1)CSCC1CCC(CC1)C1CC4CC(C1)C1CCC(CC1)CSCC1CCC(CC1)C1CC(CC(C1)C1CCC(CC1)CSCC1CCC3CC1)C1CCC(CC1)CSCC1CCC(CC1)C1CC2CC(C1)C1CCC(CC1)CSCC1CCC4CC1
InChIInChI=1S/C108H180S6/c1-25-85-26-2-73(1)61-109-62-74-3-27-88(28-4-74)100-52-101-54-102(53-100)90-35-11-80(12-36-90)68-113-70-82-19-43-94(44-20-82)106-56-104-58-108(60-106)96-47-23-84(24-48-96)72-114-71-83-21-45-95(46-22-83)107-57-103(55-105(59-107)93-41-17-81(18-42-93)69-112-67-79-9-33-89(101)34-10-79)91-37-13-77(14-38-91)65-110-63-75-5-29-86(30-6-75)98-49-97(85)50-99(51-98)87-31-7-76(8-32-87)64-111-66-78-15-39-92(104)40-16-78/h73-108H,1-72H2
InChIKeyBJPZYAVWETVBIF-UHFFFAOYSA-N
MW1671.03 g/mol
LogP32.23
Rot. Bonds

About CID 140828538

CID 140828538 (PubChem CID 140828538) has the molecular formula C108H180S6 and a molecular weight of 1671.03 g/mol.

Molecular Properties

Compound NameCID 140828538
PubChem CID140828538
Molecular FormulaC108H180S6
Molecular Weight1671.03 g/mol
Exact Mass1669.24
IUPAC Name—
SMILESC1CC2CCC1CSCC1CCC(CC1)C1CC3CC(C1)C1CCC(CC1)CSCC1CCC(CC1)C1CC4CC(C1)C1CCC(CC1)CSCC1CCC(CC1)C1CC(CC(C1)C1CCC(CC1)CSCC1CCC3CC1)C1CCC(CC1)CSCC1CCC(CC1)C1CC2CC(C1)C1CCC(CC1)CSCC1CCC4CC1
InChIInChI=1S/C108H180S6/c1-25-85-26-2-73(1)61-109-62-74-3-27-88(28-4-74)100-52-101-54-102(53-100)90-35-11-80(12-36-90)68-113-70-82-19-43-94(44-20-82)106-56-104-58-108(60-106)96-47-23-84(24-48-96)72-114-71-83-21-45-95(46-22-83)107-57-103(55-105(59-107)93-41-17-81(18-42-93)69-112-67-79-9-33-89(101)34-10-79)91-37-13-77(14-38-91)65-110-63-75-5-29-86(30-6-75)98-49-97(85)50-99(51-98)87-31-7-76(8-32-87)64-111-66-78-15-39-92(104)40-16-78/h73-108H,1-72H2
InChIKeyBJPZYAVWETVBIF-UHFFFAOYSA-N
XLogP32.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001671.03
LogP ≤ 532.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 140828538?
The IUPAC name of CID 140828538 (CID 140828538) is not available.
What is the SMILES notation for CID 140828538?
The canonical SMILES for CID 140828538 is C1CC2CCC1CSCC1CCC(CC1)C1CC3CC(C1)C1CCC(CC1)CSCC1CCC(CC1)C1CC4CC(C1)C1CCC(CC1)CSCC1CCC(CC1)C1CC(CC(C1)C1CCC(CC1)CSCC1CCC3CC1)C1CCC(CC1)CSCC1CCC(CC1)C1CC2CC(C1)C1CCC(CC1)CSCC1CCC4CC1.
What is the InChIKey of CID 140828538?
The InChIKey is BJPZYAVWETVBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H180S6/c1-25-85-26-2-73(1)61-109-62-74-3-27-88(28-4-74)100-52-101-54-102(53-100)90-35-11-80(12-36-90)68-113-70-82-19-43-94(44-20-82)106-56-104-58-108(60-106)96-47-23-84(24-48-96)72-114-71-83-21-45-95(46-22-83)107-57-103(55-105(59-107)93-41-17-81(18-42-93)69-112-67-79-9-33-89(101)34-10-79)91-37-13-77(14-38-91)65-110-63-75-5-29-86(30-6-75)98-49-97(85)50-99(51-98)87-31-7-76(8-32-87)64-111-66-78-15-39-92(104)40-16-78/h73-108H,1-72H2.
What are the key properties of CID 140828538?
CID 140828538 has a molecular weight of 1671.03 g/mol, XLogP of 32.23, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140828538 is sourced from PubChem (CID 140828538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).